2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C21H26F6O — CID 90823290

IUPAC2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1=C(C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(C)(C)C)C1
InChIInChI=1S/C21H26F6O/c1-17(2,3)15-11-14(15)16(18(4,5)6)12-7-9-13(10-8-12)19(28,20(22,23)24)21(25,26)27/h7-10,16,28H,11H2,1-6H3
InChIKeyCNZNEQVAZZLMHE-UHFFFAOYSA-N
MW408.43 g/mol
LogP6.87
Rot. Bonds3

About 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90823290) has the molecular formula C21H26F6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90823290
Molecular FormulaC21H26F6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC(C)(C)C1=C(C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(C)(C)C)C1
InChIInChI=1S/C21H26F6O/c1-17(2,3)15-11-14(15)16(18(4,5)6)12-7-9-13(10-8-12)19(28,20(22,23)24)21(25,26)27/h7-10,16,28H,11H2,1-6H3
InChIKeyCNZNEQVAZZLMHE-UHFFFAOYSA-N
XLogP6.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90823290) is 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC(C)(C)C1=C(C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(C)(C)C)C1.
What is the InChIKey of 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CNZNEQVAZZLMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O/c1-17(2,3)15-11-14(15)16(18(4,5)6)12-7-9-13(10-8-12)19(28,20(22,23)24)21(25,26)27/h7-10,16,28H,11H2,1-6H3.
What are the key properties of 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 408.43 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-tert-butylcyclopropen-1-yl)-2,2-dimethylpropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).